smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc(Cl)c2c1[C@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2	ZINC000004691626	209512220	/nfs/dbraw/zinc/51/22/20/209512220.db2.gz	OXEWPAVNHQWPFP-DEYYWGMASA-N	-1	0	383.831	4.651	10	10		GJCERM
Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)c(N)c1	ZINC000004707861	204066382	/nfs/dbraw/zinc/06/63/82/204066382.db2.gz	RERKEOLKCOQRPF-RLPYSRNMSA-N	-1	0	396.432	4.929	10	10		GJCERM
COC(=O)c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2	ZINC000006640452	204188405	/nfs/dbraw/zinc/18/84/05/204188405.db2.gz	OXEWPAVNHQWPFP-IYOUNJFTSA-N	-1	0	383.831	4.651	10	10		GJCERM
Oc1cccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2O)c1Cl	ZINC000002502842	209368130	/nfs/dbraw/zinc/36/81/30/209368130.db2.gz	KITWISGNBVVYDE-FQEVSTJZSA-N	-1	0	377.831	4.896	10	10	aggregator	GJCERM
Cc1ccnc(N[C@H](c2ccc3c(c2)OCO3)c2ccc3ccc(C)nc3c2O)c1	ZINC000005659860	570450391	/nfs/dbraw/zinc/45/03/91/570450391.db2.gz	YPTYIEZTGVNUFI-JOCHJYFZSA-N	-1	0	399.450	4.882	10	10		GJCERM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc4ccccc34)C2=O)cc1	ZINC000001207154	206366499	/nfs/dbraw/zinc/36/64/99/206366499.db2.gz	RKLGYXVXOKGZCV-XSFVSMFZSA-N	-1	0	386.407	4.745	10	10		GJCERM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(/N=N/c2ccccc2)cc1	ZINC000018177338	207094538	/nfs/dbraw/zinc/09/45/38/207094538.db2.gz	PDYWBWKWZWUJJL-FMQUCBEESA-N	-1	0	382.401	4.811	10	10		GJCERM
Cc1ccc(C)c(OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)[O-])c1	ZINC000020335121	207188823	/nfs/dbraw/zinc/18/88/23/207188823.db2.gz	LNMUBOHSBWMBQS-UHFFFAOYSA-N	-1	0	381.453	4.748	10	10		GJCERM
O=C([O-])c1cc(-c2ccccc2)sc1NC(=O)Cc1c[nH]c2ccccc12	ZINC000020335051	207189047	/nfs/dbraw/zinc/18/90/47/207189047.db2.gz	PKGJDHLDKMCMPJ-UHFFFAOYSA-N	-1	0	376.437	4.776	10	10		GJCERM
Cc1cccc(C)c1OCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)[O-]	ZINC000020335112	207189178	/nfs/dbraw/zinc/18/91/78/207189178.db2.gz	VNMXZYCMQFEQQF-UHFFFAOYSA-N	-1	0	381.453	4.748	10	10		GJCERM
CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(C(=O)[O-])cc2)cc1	ZINC000409417869	529785609	/nfs/dbraw/zinc/78/56/09/529785609.db2.gz	OIKVCLXBKLRBMN-QHCPKHFHSA-N	-1	0	385.467	4.807	10	10		GJCERM
CCc1ccc(OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)[O-])cc1	ZINC000020335124	207188902	/nfs/dbraw/zinc/18/89/02/207188902.db2.gz	QFPMGMBPSMZQKL-UHFFFAOYSA-N	-1	0	381.453	4.693	10	10		GJCERM
O=S(=O)([N-]c1cc(Cl)c([O-])c(Cl)c1)c1cc(Cl)cc(Cl)c1	ZINC000040939035	208374927	/nfs/dbraw/zinc/37/49/27/208374927.db2.gz	WVSYFTVECNBQKD-UHFFFAOYSA-N	-1	0	387.071	4.807	10	10		GJCERM
CCCOc1ccccc1/C=C1\SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000016932740	221374114	/nfs/dbraw/zinc/37/41/14/221374114.db2.gz	XGYMFGPWWSGXAB-ATVHPVEESA-N	-1	0	399.493	4.579	10	10		GJCERM
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(Cl)c(Cl)c1	ZINC000059106183	136155629	/nfs/dbraw/zinc/15/56/29/136155629.db2.gz	NWJUCMHYYKSGBP-GHXNOFRVSA-N	-1	0	379.174	4.639	10	10		GJCERM
CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(C(=O)[O-])cc2)cc1	ZINC000409417868	529785650	/nfs/dbraw/zinc/78/56/50/529785650.db2.gz	OIKVCLXBKLRBMN-HSZRJFAPSA-N	-1	0	385.467	4.807	10	10		GJCERM
O=C([O-])c1ccc(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)cc1	ZINC000001098266	206352615	/nfs/dbraw/zinc/35/26/15/206352615.db2.gz	MPIUVTPLAGTMLD-PDGQHHTCSA-N	-1	0	391.473	4.944	10	10		GJCERM